(2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide

C40H38N6O7 — CID 70951407

IUPAC(2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2ncc(-c3c[nH]c4c(O)cccc34)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C40H38N6O7/c1-18(2)30-38-46-32(37-42-17-29(51-37)22-16-41-31-21(22)8-7-11-27(31)47)34(53-38)40-23-9-5-6-10-25(23)44-39(40)52-28-13-12-20(14-24(28)40)15-26(35(49)45-30)43-36(50)33(48)19(3)4/h5-14,16-19,26,30,33,39,41,44,47-48H,15H2,1-4H3,(H,43,50)(H,45,49)/t26-,30-,33-,39?,40?/m0/s1
InChIKeyUOCIUWDNZOGVBU-KDASOTOJSA-N
MW714.78 g/mol
LogP5.53
Rot. Bonds6

About (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide

(2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide (PubChem CID 70951407) has the molecular formula C40H38N6O7 and a molecular weight of 714.78 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide
PubChem CID70951407
Molecular FormulaC40H38N6O7
Molecular Weight714.78 g/mol
Exact Mass714.28
IUPAC Name(2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2ncc(-c3c[nH]c4c(O)cccc34)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C40H38N6O7/c1-18(2)30-38-46-32(37-42-17-29(51-37)22-16-41-31-21(22)8-7-11-27(31)47)34(53-38)40-23-9-5-6-10-25(23)44-39(40)52-28-13-12-20(14-24(28)40)15-26(35(49)45-30)43-36(50)33(48)19(3)4/h5-14,16-19,26,30,33,39,41,44,47-48H,15H2,1-4H3,(H,43,50)(H,45,49)/t26-,30-,33-,39?,40?/m0/s1
InChIKeyUOCIUWDNZOGVBU-KDASOTOJSA-N
XLogP5.53
TPSA187.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 55.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide (CID 70951407) is (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2ncc(-c3c[nH]c4c(O)cccc34)o2)[C@H](C(C)C)NC1=O.
What is the InChIKey of (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide?
The InChIKey is UOCIUWDNZOGVBU-KDASOTOJSA-N. The full InChI is InChI=1S/C40H38N6O7/c1-18(2)30-38-46-32(37-42-17-29(51-37)22-16-41-31-21(22)8-7-11-27(31)47)34(53-38)40-23-9-5-6-10-25(23)44-39(40)52-28-13-12-20(14-24(28)40)15-26(35(49)45-30)43-36(50)33(48)19(3)4/h5-14,16-19,26,30,33,39,41,44,47-48H,15H2,1-4H3,(H,43,50)(H,45,49)/t26-,30-,33-,39?,40?/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide?
(2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide has a molecular weight of 714.78 g/mol, XLogP of 5.53, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[(16S,19S)-22-[5-(7-hydroxy-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide is sourced from PubChem (CID 70951407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).